N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 585745
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H22N4O/c1-22-11-13-6-3-2-5-12(13)9-14(22)10-19-18(23)17-15-7-4-8-16(15)20-21-17/h2-3,5-6,14H,4,7-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: NCQUGHSRKHQAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.041576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51726997
• LogD (pH = 7.4): 2.0811594
• Log P: 2.352149
• Molar Refractivity: 91.8727 cm^3
• Polarizability: 34.210865 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.53
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3